Information card for entry 7128045

Structure parameters

• Chemical name: 2-(4-{Dodec-1-yn-1-yl}pyrazol-1-yl)-6-(pyrazol-1-yl)pyridine
• Formula: C23 H29 N5
• Calculated formula: C23 H29 N5
• SMILES: n1c(cccc1n1ncc(c1)C#CCCCCCCCCCC)n1nccc1
• Title of publication: The flexibility of long chain substituents influences spin-crossover in isomorphous lipid bilayer crystals.
• Authors of publication: Galadzhun, Iurii; Kulmaczewski, Rafal; Shahid, Namrah; Cespedes, Oscar; Howard, Mark J.; Halcrow, Malcolm A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 33
• Pages of publication: 4039 - 4042
• a: 5.3937 ± 0.0002 Å
• b: 5.4359 ± 0.0002 Å
• c: 35.4175 ± 0.0015 Å
• α: 90°
• β: 90.977 ± 0.003°
• γ: 90°
• Cell volume: 1038.28 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.2298
• Weighted residual factors for all reflections included in the refinement: 0.2395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No